![CAS 387868-06-6 (R)-(-)-1-[(R)-2-(2′-DIPHENYLPHOSPHINOPHENYL)FERROCENYL]ETHYLDI(BIS-3,5-CF3-PH2)P molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/387868-06-6.gif)
CAS RN: 387868-06-6
(R)-(-)-1-[(R)-2-(2′-DIPHENYLPHOSPHINOPHENYL)FERROCENYL]ETHYLDI(BIS-3,5-CF3-PH2)P
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS387868-06-6
- Purity/Analytical Methods: >99.0%
387868-06-6 / (R)-(-)-1-[(R)-2-(2′-DIPHENYLPHOSPHINOPHENYL)FERROCENYL]ETHYLDI(BIS-3,5-CF3-PH2)P
Basic Information
CAS
387868-06-6
Multi CAS
Yes
Molecular Formula
C46H32F12FEP2
Molecular Weight
930.500000
Exact Mass
930.113698
InChI
InChI=1S/C41H27F12P2.C5H5.Fe/c1-25(34-16-10-17-35(34)36-15-8-9-18-37(36)55(30-11-4-2-5-12-30)31-13-6-3-7-14-31)54(32-21-26(38(42,43)44)19-27(22-32)39(45,46)47)33-23-28(40(48,49)50)20-29(24-33)41(51,52)53;1-2-4-5-3-1;/h2-25H,1H3;1-5H;/t25-;;/m0../s1
InChIKey
LKNKYBWIZNAXBY-WLOLSGMKSA-N
Computed Properties
Structural Parameters
Heavy atom count
61
Aromatic heavy atom count
30
Fraction Csp3
0.13
Rotatable bonds
8
H-bond acceptors
12
Molar refractivity
213.68
TPSA
0.0000
LogP / Solubility
WLOGP
12.18
MLOGP
10.81
XLogP3
12.18
Consensus LogP
11.72
Log S (ESOL)
-13.12
Class (ESOL)
Insoluble
Log S (Ali)
-15.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.78
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.25
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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